Biorefineries are envisaged to upgrade raw biomass feedstock into valuable products such as transportation fuels and chemicals. Designing and optimizing biorefinery processes requires developing and integrating mathematical models across multiple length and time scales - from the molecular to the process level. A unified computational framework for accomplishing this task is currently lacking. In this research, investigators comprising of chemical engineers and computer scientists, will develop a new computational framework, a workbench, to address process systems engineering tasks involved in the design and operation of catalytic processes for biorefineries. This framework will enable: (i) elucidating the plausible reaction mechanisms for converting biomass into gasoline and other valuable products, (ii) calculating kinetic and thermodynamic parameters of reactions so that a detailed mathematical model (or, kinetic/reactor model) of the reactor can be formulated and solved, (iii) developing optimal designs and control strategies for the reactor to minimize byproducts and improve the overall energy efficiency, and (iv) making high-level decisions on the optimal product portfolio to be targeted. The developed computational framework will build upon a general purpose computer language. A test bed for its development and application will be a catalytic process in which hydrogen-deficient biomass can be co-processed with cheap hydrogen-rich natural gas in a multistage catalytic reactor to produce gasoline. Feedback from experiments will include experimental data for kinetics and parameter estimation, mechanism hypothesis, and reactor design. The project will develop: (a) a detailed design and operation and control strategy for the proposed multi-catalytic process for biomass conversion to gasoline and chemicals, and (b) a generic computational tool "the language workbench" that will be made available as open source and could be used in the rational design of other biorefinery processes.
Process systems engineering has been a mainstay in the development of petrochemical processes. This research aims to develop a parallel computational infrastructure for biorefining processes. Scientists and engineers will be able to freely use this workbench to model their chemical processes, develop new designs, and compare and contrast different biomass conversion technologies. This infrastructure will further allow problems and solutions in process engineering to be expressed in natural, domain-specific notations, while also being applicable in other scientific areas that require integration of multiple methods and tools.
